N-[2-(1H-imidazol-4-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 489276
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H20N4O4/c1-12-3-4-16(17(7-12)24-2)25-10-14-8-15(22-26-14)18(23)20-6-5-13-9-19-11-21-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: UIARLDZUOUCLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(2-methoxy-4-methylphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1271925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77590024
• LogD (pH = 7.4): 1.5129658
• Log P: 1.5649987
• 摩尔折射率: 95.3054 cm^3
• 极化性: 35.700363 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.28
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 8